1-benzyl-3-bromo-5-methylpyrazole

C11H11BrN2 — CID 138980606

IUPAC1-benzyl-3-bromo-5-methylpyrazole
SMILESCc1cc(Br)nn1Cc1ccccc1
InChIInChI=1S/C11H11BrN2/c1-9-7-11(12)13-14(9)8-10-5-3-2-4-6-10/h2-7H,8H2,1H3
InChIKeyHWZDFUGNHQWVAJ-UHFFFAOYSA-N
MW251.13 g/mol
LogP3.00
Rot. Bonds2

About 1-benzyl-3-bromo-5-methylpyrazole

1-benzyl-3-bromo-5-methylpyrazole (PubChem CID 138980606) has the molecular formula C11H11BrN2 and a molecular weight of 251.13 g/mol. Its IUPAC name is 1-benzyl-3-bromo-5-methylpyrazole.

Molecular Properties

Compound Name1-benzyl-3-bromo-5-methylpyrazole
PubChem CID138980606
Molecular FormulaC11H11BrN2
Molecular Weight251.13 g/mol
Exact Mass250.01
IUPAC Name1-benzyl-3-bromo-5-methylpyrazole
SMILESCc1cc(Br)nn1Cc1ccccc1
InChIInChI=1S/C11H11BrN2/c1-9-7-11(12)13-14(9)8-10-5-3-2-4-6-10/h2-7H,8H2,1H3
InChIKeyHWZDFUGNHQWVAJ-UHFFFAOYSA-N
XLogP3.00
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.13
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-bromo-5-methylpyrazole?
The IUPAC name of 1-benzyl-3-bromo-5-methylpyrazole (CID 138980606) is 1-benzyl-3-bromo-5-methylpyrazole.
What is the SMILES notation for 1-benzyl-3-bromo-5-methylpyrazole?
The canonical SMILES for 1-benzyl-3-bromo-5-methylpyrazole is Cc1cc(Br)nn1Cc1ccccc1.
What is the InChIKey of 1-benzyl-3-bromo-5-methylpyrazole?
The InChIKey is HWZDFUGNHQWVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2/c1-9-7-11(12)13-14(9)8-10-5-3-2-4-6-10/h2-7H,8H2,1H3.
What are the key properties of 1-benzyl-3-bromo-5-methylpyrazole?
1-benzyl-3-bromo-5-methylpyrazole has a molecular weight of 251.13 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-bromo-5-methylpyrazole is sourced from PubChem (CID 138980606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).